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Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent

โœ Scribed by Xiangyu Jia, John Z.H. Zhang, Ye Mei


Book ID
120923149
Publisher
Springer-Verlag
Year
2013
Tongue
English
Weight
391 KB
Volume
19
Category
Article
ISSN
1610-2940

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An evaluation of the CHARMm force field for small molecules is described. Using different force field conditions and computational techniques, a wide variety of compounds are analyzed. rms deviations of Cartesian coordinates for 49 diverse organic molecules taken from the Cambridge Crystallographic